| # | Line 1 | Line 1 | |
|---|---|---|
| 1 | < | #include <cmath> |
| 1 | > | #include <math.h> |
| 2 | #include "Atom.hpp" | |
| 3 | #include "SRI.hpp" | |
| 4 | #include "AbstractClasses.hpp" | |
| # | Line 66 | Line 66 | template<typename T> void NPT<T>::moveA() { | |
| 66 | double COM[3]; | |
| 67 | ||
| 68 | instaTemp = tStats->getTemperature(); | |
| 69 | < | instaPress = tStats->getPressure(); |
| 69 | > | tStats->getPressureTensor( press ); |
| 70 | > | instaPress = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0; |
| 71 | instaVol = tStats->getVolume(); | |
| 72 | ||
| 73 | tStats->getCOM(COM); | |
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